3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

C24H29ClF3N3O3S — CID 25253002

IUPAC3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)N1CCC(c2ccc(OCC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2)CC1
InChIInChI=1S/C24H29ClF3N3O3S/c1-35(32,33)31-12-8-19(9-13-31)18-2-4-21(5-3-18)34-16-17-6-10-30(11-7-17)23-22(25)14-20(15-29-23)24(26,27)28/h2-5,14-15,17,19H,6-13,16H2,1H3
InChIKeyJYCPIKSUAYJVLP-UHFFFAOYSA-N
MW532.03 g/mol
LogP5.19
Rot. Bonds6

About 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine

3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 25253002) has the molecular formula C24H29ClF3N3O3S and a molecular weight of 532.03 g/mol. Its IUPAC name is 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID25253002
Molecular FormulaC24H29ClF3N3O3S
Molecular Weight532.03 g/mol
Exact Mass531.16
IUPAC Name3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)N1CCC(c2ccc(OCC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2)CC1
InChIInChI=1S/C24H29ClF3N3O3S/c1-35(32,33)31-12-8-19(9-13-31)18-2-4-21(5-3-18)34-16-17-6-10-30(11-7-17)23-22(25)14-20(15-29-23)24(26,27)28/h2-5,14-15,17,19H,6-13,16H2,1H3
InChIKeyJYCPIKSUAYJVLP-UHFFFAOYSA-N
XLogP5.19
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 25253002) is 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is CS(=O)(=O)N1CCC(c2ccc(OCC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2)CC1.
What is the InChIKey of 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is JYCPIKSUAYJVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O3S/c1-35(32,33)31-12-8-19(9-13-31)18-2-4-21(5-3-18)34-16-17-6-10-30(11-7-17)23-22(25)14-20(15-29-23)24(26,27)28/h2-5,14-15,17,19H,6-13,16H2,1H3.
What are the key properties of 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine?
3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 532.03 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[[4-(1-methylsulfonylpiperidin-4-yl)phenoxy]methyl]piperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 25253002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).